MMsINC Database Search


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MMsINC code: MMs02300192

Type: Ionized
Formula: C₁₁H₁₃O₃-

SMILES:

O(C)c1cc(ccc1)C(CC(=O)[O-])C

InChI:

InChI=1/C11H14O3/c1-8(6-11(12)13)9-4-3-5-10(7-9)14-2/h3-5,7-8H,6H2,1-2H3,(H,12,13)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8637 kcal/mol

Physical Properties
Molecular Weight: 193.222 g/mol	logS: -2.12372	SlogP: 0.9387	Reactive groups: 0

Topological Properties
Globularity: 0.113828	Sterimol/B1: 2.40347	Sterimol/B2: 4.04192	Sterimol/B3: 4.18524
Sterimol/B4: 5.10038	Sterimol/L: 12.984

Surface and Volume Properties
Accessible surface: 407.908	Positive charged surface: 255.803	Negative charged surface: 152.106	Volume: 195.125
Hydrophobic surface: 293.524	Hydrophilic surface: 114.384

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02300191
NCID-ZINC01663871